dicalcium (phosphonatooxy)phosphonate

• ChemBase ID: 109085
• Molecular Formular: Ca2O7P2
• Molecular Mass: 254.099322
• Monoisotopic Mass: 253.83710756
• SMILES: [Ca+2].[Ca+2].[O-]P(=O)([O-])OP(=O)([O-])[O-]
• Canonical SMILES: [O-]P(=O)(OP(=O)([O-])[O-])[O-].[Ca+2].[Ca+2]
• InChI: InChI=1S/2Ca.H4O7P2/c;;1-8(2,3)7-9(4,5)6/h;;(H2,1,2,3)(H2,4,5,6)/q2*+2;/p-4
• InChIKey: JUNWLZAGQLJVLR-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: dicalcium (phosphonatooxy)phosphonate
• IUPAC Traditional name: dicalcium(2+) diphosphate; dicalcium diphosphate
• Synonyms: CALCIUM PYROPHOSPHATE; Calcium pyrophosphate; Calcium phosphate (pyro); Diphosphoric acid; calcium salt (1:2); Dicalcium pyrophosphate; Calcium pyrophosphate; 焦磷酸钙

Database IDs

• CAS Number: 7790-76-3
• EC Number: 232-221-5
• MDL Number: MFCD00015983
• PubChem SID: 162094967; 24865024
• PubChem CID: 24632
• CHEBI ID: 32598
• Chemspider ID: 23034
• MeSH Name: Calcium+pyrophosphate
• Unique Ingredient Identifier: X69NU20D19
• Wikipedia Title: Calcium_pyrophosphate

CALCULATED PROPERTIES

• Acid pKa: 1.7026764
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -5.934867
• LogD (pH = 7.4): -6.883358
• Log P: -1.4419023
• Molar Refractivity: 21.038 cm^3
• Polarizability: 10.301113 Å^3
• Polar Surface Area: 135.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: insoluble; insoluble in water; soluble in HCl, nitric acids
• Apperance: powder; Powder; white powder
• Melting Point: 1230°C; 1353 °C(lit.); 1353°C
• Flash Point: Non-flammable
• Density: 3.09; 3.09 g/cm^3; 3.09 g/mL at 25 °C(lit.)
• Refractive Index: 1.585

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26; 26-36; S:20-25-26-37/39
• TSCA Listed: 是
• EU Index: Not listed
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• NFPA704:
  

  0

  2

  0
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.9% trace metals basis; 96% min
• Linear Formula: Ca2P2O7

DETAILS

Sigma Aldrich - 401552

Packaging
25, 100 g in poly bottle